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PubMed code 21428449

Compile data set for download or QSAR
Found 27 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342130
PNG
(3-[4-(6-Hydroxy-naphthalen-2-ylamino)-phenyl]-3-im...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(O)ccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O3/c1-25(2,24(30)31-3)23(28-13-12-26-16-28)17-4-8-20(9-5-17)27-21-10-6-19-15-22(29)11-7-18(19)14-21/h4-16,23,27,29H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342143
PNG
(3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-yl...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2cccc3ccccc23)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-16-15-26-17-28)19-11-13-20(14-12-19)27-22-10-6-8-18-7-4-5-9-21(18)22/h4-17,23,27H,1-3H3
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n/an/a 6n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342141
PNG
(3-[4-(Benzo[1,3]dioxol-5-ylamino)-phenyl]-3-imidaz...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3OCOc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C22H23N3O4/c1-22(2,21(26)27-3)20(25-11-10-23-13-25)15-4-6-16(7-5-15)24-17-8-9-18-19(12-17)29-14-28-18/h4-13,20,24H,14H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342129
PNG
(3-Imidazol-1-yl-3-[4-(6-methoxy-naphthalen-2-ylami...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(OC)ccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C26H27N3O3/c1-26(2,25(30)32-4)24(29-14-13-27-17-29)18-5-9-21(10-6-18)28-22-11-7-20-16-23(31-3)12-8-19(20)15-22/h5-17,24,28H,1-4H3
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n/an/a 8n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342131
PNG
(3-[4-(Benzooxazol-2-ylamino)-phenyl]-3-imidazol-1-...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1
Show InChI InChI=1S/C22H22N4O3/c1-22(2,20(27)28-3)19(26-13-12-23-14-26)15-8-10-16(11-9-15)24-21-25-17-6-4-5-7-18(17)29-21/h4-14,19H,1-3H3,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342140
PNG
(3-Imidazol-1-yl-2,2-dimethyl-3-(4-phenylaminopheny...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C21H23N3O2/c1-21(2,20(25)26-3)19(24-14-13-22-15-24)16-9-11-18(12-10-16)23-17-7-5-4-6-8-17/h4-15,19,23H,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342135
PNG
(CHEMBL1766011 | Methyl syn-3-(1H-1-Imidazolyl)-3-[...)
Show SMILES COC(=O)[C@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C20H21N3O2/c1-15(20(24)25-2)19(23-13-12-21-14-23)16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-15,19,22H,1-2H3/t15-,19-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342134
PNG
(CHEMBL1766010 | Methyl anti-3-(1H-1-Imidazolyl)-3-...)
Show SMILES COC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C20H21N3O2/c1-15(20(24)25-2)19(23-13-12-21-14-23)16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-15,19,22H,1-2H3/t15-,19+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342137
PNG
(CHEMBL1766013 | Methyl syn-3-(1H-1-Imidazolyl)-3-[...)
Show SMILES COC(=O)[C@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C24H23N3O2/c1-17(24(28)29-2)23(27-14-13-25-16-27)19-8-10-21(11-9-19)26-22-12-7-18-5-3-4-6-20(18)15-22/h3-17,23,26H,1-2H3/t17-,23-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342132
PNG
(3-[4-(Benzothiazol-2-ylamino)-phenyl]-3-imidazol-1...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1
Show InChI InChI=1S/C22H22N4O2S/c1-22(2,20(27)28-3)19(26-13-12-23-14-26)15-8-10-16(11-9-15)24-21-25-17-6-4-5-7-18(17)29-21/h4-14,19H,1-3H3,(H,24,25)
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n/an/a 100n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342144
PNG
(3-[4-(2-Ethoxy-naphthalen-1-ylamino)-phenyl]-3-imi...)
Show SMILES CCOc1ccc2ccccc2c1Nc1ccc(cc1)C(n1ccnc1)C(C)(C)C(=O)OC
Show InChI InChI=1S/C27H29N3O3/c1-5-33-23-15-12-19-8-6-7-9-22(19)24(23)29-21-13-10-20(11-14-21)25(30-17-16-28-18-30)27(2,3)26(31)32-4/h6-18,25,29H,5H2,1-4H3
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n/an/a 125n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342136
PNG
(CHEMBL1766012 | Methyl anti-3-(1H-1-Imidazolyl)-3-...)
Show SMILES COC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C24H23N3O2/c1-17(24(28)29-2)23(27-14-13-25-16-27)19-8-10-21(11-9-19)26-22-12-7-18-5-3-4-6-20(18)15-22/h3-17,23,26H,1-2H3/t17-,23+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342142
PNG
(3-[4-(Biphenyl-4-ylamino)-phenyl]-3-imidazol-1-yl-...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(cc2)-c2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C27H27N3O2/c1-27(2,26(31)32-3)25(30-18-17-28-19-30)22-11-15-24(16-12-22)29-23-13-9-21(10-14-23)20-7-5-4-6-8-20/h4-19,25,29H,1-3H3
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n/an/a 250n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50176808
PNG
(5-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1H-benz...)
Show SMILES Clc1cccc(c1)C(c1ccc2nc[nH]c2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 540n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 600n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342138
PNG
(CHEMBL1766014 | Methyl 3-(1H-Imidazol-1-yl)-2,3-di...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Oc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H24N2O3/c1-25(2,24(28)29-3)23(27-15-14-26-17-27)19-9-11-21(12-10-19)30-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23H,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342139
PNG
(3-Imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-ylm...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Cc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C26H26N2O2/c1-26(2,25(29)30-3)24(28-15-14-27-18-28)22-12-8-19(9-13-22)16-20-10-11-21-6-4-5-7-23(21)17-20/h4-15,17-18,24H,16H2,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


J Med Chem 54: 2778-91 (2011)


Article DOI: 10.1021/jm101583w
BindingDB Entry DOI: 10.7270/Q2TT4R8J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%